A Sample-Centric and Knowledge-Driven Computational Framework for Natural Products Drug Discovery

Arnaud Gaudry; Marco Pagni; Florence Mehl; Sébastien Moretti; Luis-Manuel Quiros-Guerrero; Luca Cappelletti; Adriano Rutz; Marcel Kaiser; Laurence Marcourt; Emerson Ferreira Queiroz; Jean-Robert Ioset; Antonio Grondin; Bruno David; Jean-Luc Wolfender; Pierre-Marie Allard

doi:10.1021/acscentsci.3c00800

A Sample-Centric and Knowledge-Driven Computational Framework for Natural Products Drug Discovery

ACS Cent Sci. 2024 Feb 20;10(3):494-510. doi: 10.1021/acscentsci.3c00800. eCollection 2024 Mar 27.

Authors

Arnaud Gaudry^{1

2}, Marco Pagni³, Florence Mehl³, Sébastien Moretti³, Luis-Manuel Quiros-Guerrero^{1

2}, Luca Cappelletti⁴, Adriano Rutz^{1

2}, Marcel Kaiser^{5

6}, Laurence Marcourt^{1

2}, Emerson Ferreira Queiroz^{1

2}, Jean-Robert Ioset⁷, Antonio Grondin⁸, Bruno David⁸, Jean-Luc Wolfender^{1

2}, Pierre-Marie Allard^{1

2

4}

Affiliations

¹ Institute of Pharmaceutical Sciences of Western Switzerland, University of Geneva, 1211 Geneva 4, Switzerland.
² School of Pharmaceutical Sciences, University of Geneva, 1211 Geneva 4, Switzerland.
³ Vital-IT, SIB Swiss Institute of Bioinformatics, 1015 Lausanne, Switzerland.
⁴ Department of Biology, University of Fribourg, 1700 Fribourg, Switzerland.
⁵ Department of Medical and Parasitology and Infection Biology, Swiss Tropical and Public Health Institute, 4123 Allschwil, Switzerland.
⁶ Faculty of Science, University of Basel, 4002 Basel, Switzerland.
⁷ Drugs for Neglected Diseases Initiative (DNDi), 1202 Geneva, Switzerland.
⁸ Green Mission Pierre Fabre, Institut de Recherche Pierre Fabre, 31562 Toulouse, France.

Abstract

The ENPKG framework organizes large heterogeneous metabolomics data sets as a knowledge graph, offering exciting opportunities for drug discovery and chemodiversity characterization.

Published 2024 by American Chemical Society.

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